3PII

crystal structure of mutant of ht- alcohol dehydrogenase with substrate analogue butyramide

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-B
  • Int. Res.: 149
  • Norm. En. per Res.: -4.2025
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-C	-9.4763	13.1195	-123.949	-120.3058	72	5	1	4513	2	28	20
A-B	-8.139	7.5198	-70.6234	-71.2427	55	1	0	3869	3	19	24
A-D	-66.2132	-77.5292	-451.167	-594.9093	148	33	19	19386	5	25	22
C-B	-91.7904	-90.947	-443.434	-626.1714	149	32	18	19343	4	26	23
C-D	-8.0862	7.219	-71.4982	-72.3654	55	0	0	3915	3	18	24
B-D	0.0	16.2077	-114.464	-98.2563	71	2	0	4740	2	30	21

Interface residues

• A-C: ALA127A, ALA127C, ALA128A, ALA128C, ARG289A, ARG289C, ASP129A, ASP129C, ASP291A, ASP291C, ASP96A, ASP96C, CYS92A, CYS92C, CYS95A, CYS95C, CYS98A, CYS98C, GLN102A, GLN102C, GLN293A, GLN293C, GLU103A, GLU103C, GLU27C, GLU294A, GLU294C, GLY101A, GLY101C, GLY26A, GLY26C, GLY73A, GLY73C, GLY93A, GLY93C, HIS108C, HIS76A, HIS76C, HIS94A, HIS94C, LEU292A, LEU292C, LEU77A, LEU77C, LEU99A, LEU99C, LYS133A, LYS133C, LYS290A, LYS290C, PRO72A, PRO72C, SER100A, SER100C, SER24A, SER24C, THR288A, THR288C, THR75A, THR75C, TYR130A, TYR130C, TYR25A, TYR25C, TYR97A, TYR97C, VAL131A, VAL131C, VAL132A, VAL132C, VAL74A, VAL74C
• A-B: ALA162A, ALA162B, ALA184A, ALA184B, ALA186A, ALA186B, ARG252A, ARG252B, ASN190A, ASN190B, ASP210A, ASP210B, ASP291A, ASP291B, GLN297A, GLN297B, GLU166A, GLU166B, GLU294A, GLU294B, GLU301A, GLU301B, GLY165A, GLY165B, GLY188A, GLY188B, HIS232A, HIS232B, LEU157A, LEU157B, LEU189A, LEU189B, LYS158A, LYS158B, LYS163A, LYS163B, LYS185A, LYS185B, LYS290A, LYS290B, LYS303A, LYS303B, MET187A, MET187B, PHE298A, PHE298B, PRO164A, PRO164B, TRP167A, TRP167B, TYR154A, TYR154B, TYR183A, TYR183B, VAL191A
• A-D: ALA156A, ALA156D, ALA256A, ALA256D, ARG252A, ARG252D, ARG253A, ARG253D, ASN111A, ASN111D, ASN277A, ASN277D, ASP273A, ASP273D, ASP48A, ASP96A, ASP96D, CYS106A, CYS106D, CYS257A, CYS257D, CYS95A, CYS95D, GLN102A, GLN102D, GLN109A, GLN109D, GLN245A, GLN245D, GLU107A, GLU107D, GLU166A, GLU166D, GLU265A, GLU265D, GLU266A, GLU266D, GLY229A, GLY229D, GLY230A, GLY230D, GLY254A, GLY254D, GLY255A, GLY255D, GLY261A, GLY261D, GLY278A, GLY278D, GLY283A, GLY283D, HIS108A, HIS108D, HIS232A, HIS232D, HIS43A, HIS43D, ILE251A, ILE251D, ILE269A, ILE269D, ILE271A, ILE271D, ILE279A, ILE279D, ILE281A, ILE281D, ILE282A, ILE282D, ILE285A, ILE285D, LEU105A, LEU105D, LEU259A, LEU259D, LEU262A, LEU262D, LEU276A, LEU276D, LYS155A, LYS155D, LYS163A, LYS163D, LYS225A, LYS225D, LYS241A, LYS241D, LYS280A, LYS280D, MET267A, MET267D, PHE176A, PHE176D, PHE244A, PHE244D, PHE272A, PHE272D, PRO263A, PRO263D, PRO264A, PRO264D, PRO268A, PRO268D, PRO270A, PRO270D, PRO50A, PRO50D, SER100A, SER100D, SER240A, SER240D, SER284A, SER284D, THR104A, THR104D, THR152A, THR152D, THR274A, THR274D, THR40A, THR40D, TRP49A, TRP49D, TRP87A, TRP87D, TYR114A, TYR114D, TYR248A, TYR248D, TYR97A, TYR97D, VAL159A, VAL159D, VAL228A, VAL236A, VAL236D, VAL239A, VAL239D, VAL258A, VAL258D, VAL260A, VAL260D, VAL275A, VAL275D, VAL286A, VAL286D, VAL51A, VAL51D
• C-B: ALA156B, ALA156C, ALA256B, ALA256C, ARG252B, ARG252C, ARG253B, ARG253C, ASN111B, ASN111C, ASN277B, ASN277C, ASP273B, ASP273C, ASP48C, ASP96B, ASP96C, CYS106B, CYS106C, CYS257B, CYS257C, CYS95B, CYS95C, GLN102B, GLN102C, GLN109B, GLN109C, GLN245B, GLN245C, GLU107B, GLU107C, GLU166B, GLU166C, GLU265B, GLU265C, GLU266B, GLU266C, GLY229B, GLY229C, GLY230B, GLY230C, GLY254B, GLY254C, GLY255B, GLY255C, GLY261B, GLY261C, GLY278B, GLY278C, GLY283B, GLY283C, HIS108B, HIS108C, HIS232B, HIS232C, HIS43B, HIS43C, ILE251B, ILE251C, ILE269B, ILE269C, ILE271B, ILE271C, ILE279B, ILE279C, ILE281B, ILE281C, ILE282B, ILE282C, ILE285B, ILE285C, LEU105B, LEU105C, LEU259B, LEU259C, LEU262B, LEU262C, LEU276B, LEU276C, LYS155B, LYS155C, LYS163B, LYS163C, LYS225B, LYS225C, LYS241B, LYS241C, LYS280B, LYS280C, MET267B, MET267C, PHE176B, PHE176C, PHE244B, PHE244C, PHE272B, PHE272C, PRO263B, PRO263C, PRO264B, PRO264C, PRO268B, PRO268C, PRO270B, PRO270C, PRO50B, PRO50C, SER100B, SER100C, SER240B, SER240C, SER284B, SER284C, THR104B, THR104C, THR152B, THR152C, THR274B, THR274C, THR40B, THR40C, TRP49B, TRP49C, TRP87B, TRP87C, TYR114B, TYR114C, TYR248B, TYR248C, TYR97B, TYR97C, VAL159B, VAL159C, VAL231B, VAL231C, VAL236B, VAL236C, VAL239B, VAL239C, VAL258B, VAL258C, VAL260B, VAL260C, VAL275B, VAL275C, VAL286B, VAL286C, VAL51B, VAL51C
• C-D: ALA162C, ALA162D, ALA184C, ALA184D, ALA186C, ALA186D, ARG252C, ARG252D, ASN190C, ASN190D, ASP210C, ASP210D, ASP291C, ASP291D, GLN297C, GLN297D, GLU166C, GLU166D, GLU294C, GLU294D, GLU301C, GLU301D, GLY165C, GLY165D, GLY188C, GLY188D, HIS232C, HIS232D, LEU157C, LEU157D, LEU189C, LEU189D, LYS158C, LYS158D, LYS163C, LYS163D, LYS185C, LYS185D, LYS290C, LYS290D, LYS303C, LYS303D, MET187C, MET187D, PHE298C, PHE298D, PRO164C, PRO164D, TRP167C, TRP167D, TYR154C, TYR154D, TYR183C, TYR183D, VAL191C
• B-D: ALA127D, ALA128B, ALA128D, ARG289B, ARG289D, ASP129B, ASP129D, ASP291B, ASP291D, ASP96B, ASP96D, CYS92B, CYS92D, CYS95B, CYS95D, CYS98B, CYS98D, GLN102B, GLN102D, GLN293B, GLN293D, GLU103B, GLU103D, GLU27B, GLU294B, GLU294D, GLY101B, GLY101D, GLY26B, GLY26D, GLY71B, GLY73B, GLY73D, GLY93B, GLY93D, HIS76B, HIS76D, HIS94B, HIS94D, LEU292B, LEU292D, LEU77B, LEU77D, LEU99B, LEU99D, LYS133B, LYS133D, LYS290B, LYS290D, PRO72B, PRO72D, SER100B, SER100D, SER24B, SER24D, THR288B, THR288D, THR75B, THR75D, TYR130B, TYR130D, TYR25B, TYR25D, TYR97B, TYR97D, VAL131B, VAL131D, VAL132B, VAL132D, VAL74B, VAL74D